MMsINC Database Search


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MMsINC code: MMs02489452

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2cc(OC)ccc2CC2Oc3c(cc4OCOc4c3)C12O

InChI:

InChI=1/C17H14O6/c1-19-10-3-2-9-4-16-17(18,23-12(9)5-10)11-6-14-15(21-8-20-14)7-13(11)22-16/h2-3,5-7,16,18H,4,8H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7688 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.44515	SlogP: 2.27657	Reactive groups: 0

Topological Properties
Globularity: 0.0788845	Sterimol/B1: 2.39185	Sterimol/B2: 3.57897	Sterimol/B3: 4.76258
Sterimol/B4: 6.10767	Sterimol/L: 16.4081

Surface and Volume Properties
Accessible surface: 520.722	Positive charged surface: 352.447	Negative charged surface: 168.275	Volume: 271.875
Hydrophobic surface: 398.433	Hydrophilic surface: 122.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.